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91.
C. P. Bhasin Darshana G. Panchal 《Phosphorus, sulfur, and silicon and the related elements》2013,188(8):1545-1568
92.
Abstract The symmetric 'end-off' compartmental proligand 2,6-[N,N′-bis(2-hydroxy-phenylmethyl)-N,N′-bis(2-pyridylmethyl)aminomethyl]-4-methylphenol (H3L) has been used to generate homodinuclear nickel(II) and zinc(II) complexes. The crystal structures of the complexes reveal that the di-nickel(II) complex is donor asymmetric and the di-zinc(II) complex is coordination number asymmetric. In both complexes non-coordinated acetic acid molecules are tightly hydrogen-bonded to the pendant phenols of the ligand generating a double acid salt of the type[CH3COO…H…L…H…OOCCH3]3? in the dinickel complex and a single acid salt of the type [CH3COO…H…L]3? in the dizinc complex. In both cases the ligand periphery has been extended to provide a supraligand in which the donor potential of the original ligand has been enhanced. 相似文献
93.
Yan Yang Liu-Ting Yan Xu-Jian Luo Rong-Huan Qin Wen-Gui Duan 《Supramolecular chemistry》2013,25(11):810-818
Three novel coordination polymers, [Co(NH2-Aip)(H2Bibim)] n (1), [Co(NH2-Aip)(HBibimop)] n √ nH2O (2) and [Mn(NH2-Aip) √ H2O] n √ 2nH2O (3) with NH2-Aip and similar benzimidazole derivative ligands (NH2-Aip = 5-aminoisophthalic acid, H2Bibim = 2,2′-bibenzimidazole and HBibimop = 1,3-bis(benzimidazol-2-yl)-2-oxapropane), have been synthesised under hydrothermal conditions and structurally characterised by single-crystal X-ray diffraction analysis, elemental analysis and IR spectroscopy. 5-Aminoisophthalic acid ligand adopts μ2-, μ3- and μ4-bridge coordination fashion and benzimidazole derivatives exist as terminal- and bridge-mode in complexes 1–3. The intricate hydrogen bonds and π–π stacking interactions in supramolecular framework are discussed. Using the combination of ultraviolet–visible absorption titration and fluorescence spectra, the experimental results show that complexes 1 and 2 bind to DNA in an intercalative mode and their DNA-binding constants (K b ) are also found. 相似文献
94.
O. Takahashi Y. Masuda A. Muroya T. Furuya 《SAR and QSAR in environmental research》2013,24(5-6):547-558
In general, the docking scoring tends to have a size dependence related to the ranking of compounds. In this paper, we describe a novel method of parameter optimization for docking scores which reduce the size dependence and can efficiently discriminate active compounds from chemical databases. This method is based on a simplified theoretical model of docking scores which enables us to utilize large amounts of data of known active and inactive compounds for a particular target without requiring large computational resources or a complicated procedure. This method is useful for making scoring functions for the identification of novel scaffolds using the knowledge of active compounds for a particular target or a customized scoring function for an interesting family of drug targets. 相似文献
95.
Cellular prion protein, a membrane protein, is expressed in all mammals. Prion protein is also found in human blood as an anchorless protein, and this protein form is one of the many potential sources of misfolded prion protein replication during transmission. Many studies have suggested that β-amyloid1–42 oligomer causes neurotoxicity associated with Alzheimer''s disease, which is mediated by the prion protein that acts as a receptor and regulates the hippocampal potentiation. The prevention of the binding of these proteins has been proposed as a possible preventative treatment for Alzheimer''s disease; therefore, a greater understanding of the binding hot-spots between the two molecules is necessary. In this study, the epitope mapping immunoassay was employed to characterize binding epitopes within the prion protein and complementary epitopes in β-amyloid. Residues 23–39 and 93–119 in the prion protein were involved in binding to β-amyloid1–40 and 1–42, and monomers of this protein interacted with prion protein residues 93–113 and 123–166. Furthermore, β-amyloid antibodies against the C-terminus detected bound β-amyloid1–42 at residues 23–40, 104–122 and 159–175. β-Amyloid epitopes necessary for the interaction with prion protein were not determined. In conclusion, charged clusters and hydrophobic regions of the prion protein were involved in binding to β-amyloid1–40 and 1–42. The 3D structure appears to be necessary for β-amyloid to interact with prion protein. In the future, these binding sites may be utilized for 3D structure modeling, as well as for the pharmaceutical intervention of Alzheimer''s disease. 相似文献
96.
Simple and readily available chiral N‐(sulfinyl)allylamines have been developed as efficient novel ligands for the rhodium‐catalyzed enantioselective 1,2‐addition of arylboronic acids to challenging aliphatic α‐ketoesters. By employing the linear or branched sulfinamide‐olefin ligands, interesting enantioselectivity as well as regioselectivity reversal in the related asymmetric additions were observed. 相似文献
97.
Xiu-Li Wang Jing-Jing Cao Ji-Lin Hou Guo-Cheng Liu Dan Zhao Xiao-Jing Liu Na Li Ai-Xiang Tian 《中国化学快报》2013,24(10):877-880
One new polyoxometalate (POM)-based inorganic-organic hybrid [Cd3Ⅱ(HPO4)(Hbpp)(H2O)2]{CdⅡ[P4- Mo6O28H3.5(OH)3]2} (H4tpb)·7H2O (1) (bpp = 1,3-bis-(4-pyridyl)propane, tpb = 1,2,4,5-tetra(4-pyridyl)-benzene) constructed from reduced molybdophosphate [P4Mo6O28H3.5(OH)3]5.5- (P4Mo6), trinuclear CdⅡ-phosphate-Hbpp fragment and protonated tpb has been hydrothermally synthesized and structurally characterized by IR, elemental analyses and single crystal X-ray diffraction. The complex 1 crystallizes in the monoclinic system with the space group P21/c and cell parameters of a = 15.672(12)Å, b = 23.839(19)Å, c = 27.654(2)Å, β = 115.850(10)8, V = 9297.9(12) Å3, Z = 4, R1 = 0.0534 and wR2 = 0.1135. In complex 1, the P4Mo6 units are bridged by CdⅡ ions to form the classic sandwich-type [Cd(P4Mo6)2] dimers, which are further connected into a two dimensional network via the trinuclear CdⅡ subunits. The tpb is synthesized in situ from the bpp ligands and connects the adjacent 2D layers into a 3D supramolecular framework through hydrogen bonding interactions. The electrochemical and fluorescent properties of complex 1 have been investigated. 相似文献
98.
《Green Chemistry Letters and Reviews》2013,6(1):31-35
Abstract The synthesis in water of a series of tetradentate amine-phenol ligands derived from formaldehyde, 2,4-disubstituted phenols and amines is presented. These molecules, which are used in catalyst development, include 4,6-di-alkyl-2-bis(2-methoxyethyl)aminomethylphenols and 4,6-di-tert-amyl-2-bis(3-(dimethylamino)propyl)aminomethylphenols. Yields were generally greater than reactions performed in methanol and near quantitative for hydrophobic phenols. 相似文献
99.
A short and straightforward synthesis of DAMGO is described. 相似文献
100.
Leonardo M. da Costa Stanislav R. Stoyanov Raimundo N. Damasceno José Walkimar de M. Carneiro 《International journal of quantum chemistry》2013,113(24):2621-2628
Density Functional Theory (UB3LYP/6‐311++G(d,p)) calculations of the affinity of the pentaaqua nickel(II) complex for a set of phosphoryl [O?P(H)(CH3)(PhR)], imino [HN?C(CH3)(PhR)], thiocarbonyl [S?C(CH3)(PhR)] and carbonyl [O?C(CH3)(PhR)] ligands were performed, where R?NH2, OCH3, OH, CH3, H, Cl, CN, and NO2 is a substituent at the para‐position of a phenyl ring.The affinity of the pentaaqua nickel(II) complex for these ligands was analized and quantified in terms of interaction enthalpy (ΔH), Gibbs free energy (ΔG298), geometric and electronic parameters of the resultant octahedral complexes. The ΔH and ΔG298 results show that the ligand coordination strength increases in the following order: carbonyl < thiocarbonyl < imino < phosphoryl. This coordination strength order is also observed in the analysis of the metal‐ligand distances and charges on the ligand atom that interacts with the Ni(II) cation. The electronic character of the substituent R is the main parameter that affects the strength of the metal‐ligand coordination. Ligands containing electron‐donating groups (NH2, OCH3, OH) have more exothermic ΔH and ΔG298 than ligands with electron‐withdrawing groups (Cl, CN, NO2). The metal‐ligand interaction decomposed by means of the energy decomposition analysis (EDA) method shows that the electronic character of the ligand modulates all the components of the metal‐ligand interaction. The absolute softness of the free ligands is correlated with the covalent contribution to the instantaneous interaction energy calculated using the EDA method. © 2013 Wiley Periodicals, Inc. 相似文献